mirror of
https://github.com/triqs/dft_tools
synced 2024-07-11 13:53:47 +02:00
ce4aed3551
updated the Elk interface to fix some minor bugs which arose for certain systems with equivalent atoms. I've also included new tests for this interface and collated all of these interface tests in the "test/python/elk" subdirectory.
54 lines
2.0 KiB
Plaintext
54 lines
2.0 KiB
Plaintext
! This example generates the spin-polarised Wannier projector outputs for Ba2YIrO6
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! Wannier Ir-d states
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! Example by Alyn D. N. James
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tasks
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0
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805
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spinorb
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.true.
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ngridk
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8 8 8
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rgkmax
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7.0
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!Path to Elk's species directory
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sppath
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'../../../../../species/'
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avec
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7.888832000 7.888832000 0.000000000
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7.888832000 -7.888832000 0.000000000
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7.888832000 0.000000000 7.888832000
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atoms
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4 : nspecies
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'O.in' : spfname
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6 : natoms; atposl, bfcmt below
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0.26449000 0.26449000 0.47102000 0.00000000 0.00000000 0.00000000
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0.73551000 0.73551000 0.52898000 0.00000000 0.00000000 0.00000000
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0.73551000 0.73551000 0.00000000 0.00000000 0.00000000 0.00000000
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0.26449000 0.26449000 0.00000000 0.00000000 0.00000000 0.00000000
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0.73551000 0.26449000 0.00000000 0.00000000 0.00000000 0.00000000
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0.26449000 0.73551000 0.00000000 0.00000000 0.00000000 0.00000000
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'Ba.in' : spfname
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2 : natoms; atposl, bfcmt below
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0.75000000 0.25000000 0.50000000 0.00000000 0.00000000 0.00000000
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0.25000000 0.75000000 0.50000000 0.00000000 0.00000000 0.00000000
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'Ir.in' : spfname
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1 : natoms; atposl, bfcmt below
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0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
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'Y.in' : spfname
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1 : natoms; atposl, bfcmt below
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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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wanproj !projector flag
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1 !number of projectors
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3 2 5 !species, l, lm submatrix size
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5 6 7 8 9 !the lm quanties which will be projected (vector length eq. rlmmax)
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-0.045 0.1617 ![-1.22, 4] eV correlated energy window including the t2g+eg+Op.
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